ChemSpider 2D Image | N~2~-[(4-Hydroxy-2-oxo-1-pyrrolidinyl)acetyl]glycinamide | C8H13N3O4

N2-[(4-Hydroxy-2-oxo-1-pyrrolidinyl)acetyl]glycinamide

  • Molecular FormulaC8H13N3O4
  • Average mass215.206 Da
  • Monoisotopic mass215.090607 Da
  • ChemSpider ID9876029

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

120428-80-0 [RN]
1-Pyrrolidineacetamide, N-(2-amino-2-oxoethyl)-4-hydroxy-2-oxo- [ACD/Index Name]
N-(2-Amino-2-oxoethyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide
N2-[(4-Hydroxy-2-oxo-1-pyrrolidinyl)acetyl]glycinamid [German] [ACD/IUPAC Name]
N2-[(4-Hydroxy-2-oxo-1-pyrrolidinyl)acetyl]glycinamide [ACD/IUPAC Name]
N2-[2-(4-Hydroxy-2-oxo-1-pyrrolidinyl)acétyl]glycinamide [French] [ACD/IUPAC Name]
2-[[2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetyl]amino]acetamide
3-(Cyclopentylsulfonyl)aniline [ACD/IUPAC Name]
MFCD24612127
N-(CARBAMOYLMETHYL)-2-(4-HYDROXY-2-OXOPYRROLIDIN-1-YL)ACETAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 675.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.5±6.0 kJ/mol
    Flash Point: 362.5±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -2.97
    ACD/LogD (pH 5.5): -2.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.01
    ACD/LogD (pH 7.4): -2.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.01
    Polar Surface Area: 113 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 70.1±3.0 dyne/cm
    Molar Volume: 150.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -3.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-012  (Modified Grain method)
        Subcooled liquid VP: 1.17E-010 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1e+006
           log Kow used: -3.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.69E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.087E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.77  (KowWin est)
      Log Kaw used:  -17.821  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.051
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4343
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7209  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.2830  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7636
       Biowin6 (MITI Non-Linear Model):   0.7644
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8834
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.56E-008 Pa (1.17E-010 mm Hg)
      Log Koa (Koawin est  ): 14.051
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  192 
           Octanol/air (Koa) model:  27.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  52.7959 E-12 cm3/molecule-sec
          Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.431 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -3.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.328E+016  hours   (9.699E+014 days)
        Half-Life from Model Lake : 2.539E+017  hours   (1.058E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       5.56e-009       4.86         1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0892          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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